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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:07:41 UTC

Update Date

2021-09-26 23:10:18 UTC

HMDB ID

HMDB0255481

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine

Description

5-chloro-N4-(cyclopropylmethyl)-2-methyl-N4-propyl-N6-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. 5-chloro-N4-(cyclopropylmethyl)-2-methyl-N4-propyl-N6-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-chloro-4-n-(cyclopropylmethyl)-2-methyl-4-n-propyl-6-n-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004261506212D          

 26 28  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END

HMDB0255481
     RDKit          3D
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophen...
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.7709    3.0851    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    3.3221    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    2.2466   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.9266   -0.3987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    0.0688    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -1.3167    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -2.2530    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -1.7787    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    0.3725   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -0.3840   -1.8040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -0.9158   -2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -1.7505   -3.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -0.6725   -1.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    0.0691   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.3062    0.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.2536    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -1.5161    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2726   -2.1030    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7648   -2.0841   -0.5749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -0.1234   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    0.4247   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.0393   -0.9355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.6254    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.5680    1.6272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689    2.6307    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    2.4361    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    4.0554    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.7192    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5439    2.2441   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -0.0774   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.4866    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -1.7482   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -3.3014    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1168   -1.1451   -4.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.5740   -3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -2.2449   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.8715    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -3.1049    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6305    0.4108   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 14 25  2  0
 25 26  1  0
  8  6  1  0
 25  9  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 15 44  1  0
 19 45  1  0
 22 46  1  0
M  END


  Mrv1533004261506212D          

 26 28  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255481

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CC1CC1)C1=NC(C)=NC(NC2=C(Cl)C=C(Cl)C=C2Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
KNADXBVKFAUMCR-UHFFFAOYSA-N

> <FORMULA>
C18H20Cl4N4

> <MOLECULAR_WEIGHT>
434.19

> <EXACT_MASS>
432.0442075

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45037651907814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N4-(cyclopropylmethyl)-2-methyl-N4-propyl-N6-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine

> <ALOGPS_LOGP>
7.31

> <JCHEM_LOGP>
7.162506705333334

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748364154328987

> <JCHEM_PKA_STRONGEST_BASIC>
6.005848923707026

> <JCHEM_POLAR_SURFACE_AREA>
41.050000000000004

> <JCHEM_REFRACTIVITY>
111.32229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N4-(cyclopropylmethyl)-2-methyl-N4-propyl-N6-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255481
     RDKit          3D
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophen...
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.7709    3.0851    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    3.3221    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    2.2466   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.9266   -0.3987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    0.0688    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -1.3167    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -2.2530    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -1.7787    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    0.3725   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -0.3840   -1.8040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -0.9158   -2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -1.7505   -3.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -0.6725   -1.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    0.0691   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.3062    0.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.2536    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -1.5161    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -2.4819    1.7771 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2726   -2.1030    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -1.4037   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7648   -2.0841   -0.5749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -0.1234   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    0.4247   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.0393   -0.9355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.6254    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.5680    1.6272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689    2.6307    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    2.4361    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    4.0554    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.7192    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    4.2383   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    2.6078   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    2.2441   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -0.0774   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.4866    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -1.7482   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -3.3014    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985   -1.8680    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -1.1090    2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -2.5449    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -1.1451   -4.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.5740   -3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -2.2449   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.8715    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -3.1049    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6305    0.4108   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 14 25  2  0
 25 26  1  0
  8  6  1  0
 25  9  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 15 44  1  0
 19 45  1  0
 22 46  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.668  -8.470   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.232  -4.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.772  -4.826   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335 -10.780   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.668 -13.090   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       9.336 -10.010   0.000  0.00  0.00          Cl+0
HETATM   16  N   UNK     0       9.336 -13.090   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       6.668 -14.630   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0       9.336 -19.250   0.000  0.00  0.00          Cl+0
HETATM   25 Cl   UNK     0      12.003 -14.630   0.000  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6                                                       
CONECT    9    4   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20                                                            
CONECT   25   18                                                            
CONECT   26   11                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0255481
HETATM    1  C1  UNL     1      -3.771   3.085   1.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.686   3.322   0.216  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.538   2.247  -0.771  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.218   0.927  -0.399  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.130   0.069   0.296  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.537  -1.317   0.523  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.491  -2.253   1.265  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.220  -1.779   1.880  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.930   0.372  -0.692  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.743  -0.384  -1.804  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.444  -0.916  -2.129  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.667  -1.751  -3.351  1.00  0.00           C  
HETATM   13  N3  UNL     1       1.472  -0.672  -1.300  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.353   0.069  -0.182  1.00  0.00           C  
HETATM   15  N4  UNL     1       2.433   0.306   0.692  1.00  0.00           N  
HETATM   16  C12 UNL     1       3.696  -0.254   0.384  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.048  -1.516   0.821  1.00  0.00           C  
HETATM   18 CL1  UNL     1       2.915  -2.482   1.777  1.00  0.00          CL  
HETATM   19  C14 UNL     1       5.273  -2.103   0.549  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.199  -1.404  -0.194  1.00  0.00           C  
HETATM   21 CL2  UNL     1       7.765  -2.084  -0.575  1.00  0.00          CL  
HETATM   22  C16 UNL     1       5.880  -0.123  -0.654  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.651   0.425  -0.362  1.00  0.00           C  
HETATM   24 CL3  UNL     1       4.236   2.039  -0.936  1.00  0.00          CL  
HETATM   25  C18 UNL     1       0.112   0.625   0.158  1.00  0.00           C  
HETATM   26 CL4  UNL     1      -0.018   1.568   1.627  1.00  0.00          CL  
HETATM   27  H1  UNL     1      -3.369   2.631   2.129  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.565   2.436   0.804  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.272   4.055   1.499  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.750   3.719   0.670  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.044   4.238  -0.387  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.853   2.608  -1.622  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.544   2.244  -1.350  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.044  -0.077  -0.324  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.412   0.487   1.266  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.051  -1.748  -0.355  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.584  -3.301   0.910  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.399  -1.868   1.727  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.261  -1.109   2.747  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.423  -2.545   1.956  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.117  -1.145  -4.179  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.406  -2.574  -3.143  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.269  -2.245  -3.656  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.319   0.872   1.537  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.505  -3.105   0.915  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.631   0.411  -1.240  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5    9
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7    8   37   38
CONECT    8   39   40
CONECT    9   10   10   25
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   41   42   43
CONECT   13   14
CONECT   14   15   25   25
CONECT   15   16   44
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   22   23   23   46
CONECT   23   24
CONECT   25   26
END

HMDB0255481
     RDKit          3D
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophen...
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.7709    3.0851    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    3.3221    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    2.2466   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.9266   -0.3987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    0.0688    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -1.3167    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -2.2530    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -1.7787    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    0.3725   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -0.3840   -1.8040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -0.9158   -2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -1.7505   -3.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -0.6725   -1.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    0.0691   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.3062    0.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.2536    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -1.5161    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -2.4819    1.7771 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2726   -2.1030    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -1.4037   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7648   -2.0841   -0.5749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -0.1234   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    0.4247   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.0393   -0.9355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.6254    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.5680    1.6272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689    2.6307    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    2.4361    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    4.0554    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.7192    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    4.2383   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    2.6078   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    2.2441   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -0.0774   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.4866    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -1.7482   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -3.3014    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985   -1.8680    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -1.1090    2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -2.5449    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -1.1451   -4.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.5740   -3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -2.2449   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.8715    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -3.1049    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6305    0.4108   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 14 25  2  0
 25 26  1  0
  8  6  1  0
 25  9  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 15 44  1  0
 19 45  1  0
 22 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-4-(N-propyl-N-cycloproanemethylamino)-5-chloro-6-(2,4,6-trichloranilino)pyrimidine	MeSH

Chemical Formula

C₁₈H₂₀Cl₄N₄

Average Molecular Weight

434.19

Monoisotopic Molecular Weight

432.0442075

IUPAC Name

5-chloro-N4-(cyclopropylmethyl)-2-methyl-N4-propyl-N6-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine

Traditional Name

5-chloro-N4-(cyclopropylmethyl)-2-methyl-N4-propyl-N6-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine

CAS Registry Number

Not Available

SMILES

CCCN(CC1CC1)C1=NC(C)=NC(NC2=C(Cl)C=C(Cl)C=C2Cl)=C1Cl

InChI Identifier

InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)

InChI Key

KNADXBVKFAUMCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aniline or substituted anilines
Aminopyrimidine
Chlorobenzene
Halobenzene
Halopyrimidine
Imidolactam
Benzenoid
Pyrimidine
Aryl halide
Aryl chloride
Monocyclic benzene moiety
Heteroaromatic compound
Organoheterocyclic compound
Secondary amine
Azacycle
Organochloride
Organohalogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.31	ALOGPS
logP	7.16	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	6.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.32 m³·mol⁻¹	ChemAxon
Polarizability	43.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.249	30932474
DeepCCS	[M-H]-	186.891	30932474
DeepCCS	[M-2H]-	221.072	30932474
DeepCCS	[M+Na]+	196.416	30932474
AllCCS	[M+H]+	192.4	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	185.2	32859911
AllCCS	[M+HCOO]-	185.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine	CCCN(CC1CC1)C1=NC(C)=NC(NC2=C(Cl)C=C(Cl)C=C2Cl)=C1Cl	4355.5	Standard polar	33892256
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine	CCCN(CC1CC1)C1=NC(C)=NC(NC2=C(Cl)C=C(Cl)C=C2Cl)=C1Cl	2918.6	Standard non polar	33892256
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine	CCCN(CC1CC1)C1=NC(C)=NC(NC2=C(Cl)C=C(Cl)C=C2Cl)=C1Cl	2984.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine,1TMS,isomer #1	CCCN(CC1CC1)C1=NC(C)=NC(N(C2=C(Cl)C=C(Cl)C=C2Cl)[Si](C)(C)C)=C1Cl	2835.3	Semi standard non polar	33892256
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine,1TMS,isomer #1	CCCN(CC1CC1)C1=NC(C)=NC(N(C2=C(Cl)C=C(Cl)C=C2Cl)[Si](C)(C)C)=C1Cl	2847.8	Standard non polar	33892256
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine,1TMS,isomer #1	CCCN(CC1CC1)C1=NC(C)=NC(N(C2=C(Cl)C=C(Cl)C=C2Cl)[Si](C)(C)C)=C1Cl	3792.0	Standard polar	33892256
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine,1TBDMS,isomer #1	CCCN(CC1CC1)C1=NC(C)=NC(N(C2=C(Cl)C=C(Cl)C=C2Cl)[Si](C)(C)C(C)(C)C)=C1Cl	2994.3	Semi standard non polar	33892256
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine,1TBDMS,isomer #1	CCCN(CC1CC1)C1=NC(C)=NC(N(C2=C(Cl)C=C(Cl)C=C2Cl)[Si](C)(C)C(C)(C)C)=C1Cl	3102.2	Standard non polar	33892256
5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine,1TBDMS,isomer #1	CCCN(CC1CC1)C1=NC(C)=NC(N(C2=C(Cl)C=C(Cl)C=C2Cl)[Si](C)(C)C(C)(C)C)=C1Cl	3832.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-054n-9308300000-db6e3a8a99b24c87b6f3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

176157

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine (HMDB0255481)

MOL for HMDB0255481 (5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine)

3D MOL for HMDB0255481 (5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine)

3D SDF for HMDB0255481 (5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine)

3D-SDF for HMDB0255481 (5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine)

PDB for HMDB0255481 (5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine)

3D PDB for HMDB0255481 (5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine)

SMILES for HMDB0255481 (5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine)

INCHI for HMDB0255481 (5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine)

Structure for HMDB0255481 (5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine)

3D Structure for HMDB0255481 (5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra